sodium 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one

C19H14NaO3+ — CID 18940246

IUPACsodium 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1.[Na+]
InChIInChI=1S/C19H14O3.Na/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20-21H;/q;+1
InChIKeyYJTBSSKLFWSVDI-UHFFFAOYSA-N
MW313.31 g/mol
LogP0.60
Rot. Bonds2

About sodium 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one

sodium 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 18940246) has the molecular formula C19H14NaO3+ and a molecular weight of 313.31 g/mol. Its IUPAC name is sodium 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Namesodium 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
PubChem CID18940246
Molecular FormulaC19H14NaO3+
Molecular Weight313.31 g/mol
Exact Mass313.08
IUPAC Namesodium 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1.[Na+]
InChIInChI=1S/C19H14O3.Na/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20-21H;/q;+1
InChIKeyYJTBSSKLFWSVDI-UHFFFAOYSA-N
XLogP0.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-hydroxyphenyl)-(4-sulfanylphenyl)methylidene]cyclohexa-2,5-dien-1-one
CID 24846867
benzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;sulfuric acid
CID 70560755
cyclohexa-2,5-diene-1,4-dione;phenol
CID 67783364
benzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;methane;4-methylphenol;molecular oxygen
CID 160621993
disodium;benzene-1,4-diol;hydride
CID 173178650
sodium;4-hydroxybenzoic acid;hydroxide
CID 161288203
CID 101128276
CID 101128276
benzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;4-hydroxycyclohexa-2,4-dien-1-one
CID 162301251
sodium;4-hydroxybenzoic acid;nitrite
CID 139461106
4-hydroxy(11C)benzoic acid
CID 11275035
(4E)-4-[(4-hydroxyphenyl)-phenylmethylidene]naphthalen-1-one
CID 10663747
4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one;sulfuric acid
CID 139489157

Frequently Asked Questions

What is the IUPAC name of sodium 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of sodium 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one (CID 18940246) is sodium 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for sodium 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for sodium 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one is O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1.[Na+].
What is the InChIKey of sodium 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is YJTBSSKLFWSVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O3.Na/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20-21H;/q;+1.
What are the key properties of sodium 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one?
sodium 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 313.31 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 18940246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).